1,1-difluoro-2-(propylamino)ethanesulfonic acid

C5H11F2NO3S — CID 118689252

IUPAC1,1-difluoro-2-(propylamino)ethanesulfonic acid
SMILESCCCNCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H11F2NO3S/c1-2-3-8-4-5(6,7)12(9,10)11/h8H,2-4H2,1H3,(H,9,10,11)
InChIKeyMFUOEAHCPRRVBI-UHFFFAOYSA-N
MW203.21 g/mol
LogP0.47
Rot. Bonds5

About 1,1-difluoro-2-(propylamino)ethanesulfonic acid

1,1-difluoro-2-(propylamino)ethanesulfonic acid (PubChem CID 118689252) has the molecular formula C5H11F2NO3S and a molecular weight of 203.21 g/mol. Its IUPAC name is 1,1-difluoro-2-(propylamino)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(propylamino)ethanesulfonic acid
PubChem CID118689252
Molecular FormulaC5H11F2NO3S
Molecular Weight203.21 g/mol
Exact Mass203.04
IUPAC Name1,1-difluoro-2-(propylamino)ethanesulfonic acid
SMILESCCCNCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H11F2NO3S/c1-2-3-8-4-5(6,7)12(9,10)11/h8H,2-4H2,1H3,(H,9,10,11)
InChIKeyMFUOEAHCPRRVBI-UHFFFAOYSA-N
XLogP0.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-(propylamino)ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(propylamino)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(propylamino)ethanesulfonic acid (CID 118689252) is 1,1-difluoro-2-(propylamino)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(propylamino)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(propylamino)ethanesulfonic acid is CCCNCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(propylamino)ethanesulfonic acid?
The InChIKey is MFUOEAHCPRRVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11F2NO3S/c1-2-3-8-4-5(6,7)12(9,10)11/h8H,2-4H2,1H3,(H,9,10,11).
What are the key properties of 1,1-difluoro-2-(propylamino)ethanesulfonic acid?
1,1-difluoro-2-(propylamino)ethanesulfonic acid has a molecular weight of 203.21 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(propylamino)ethanesulfonic acid is sourced from PubChem (CID 118689252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).